Deciphering non-covalent interactions in unprecedented binuclear copper complex: Spectroscopic, Hirshfeld surface and DFT investigation

Effects of changing ions on the crystal design, non-covalent interactions, antimicrobial activity, and molecular docking of Cu(II) complexes with a pyridoxal-hydrazone ligand

“…Red spots in the d norm HS indicate the presence of hydrogen bonds in the structure of all complexes ( Figure 6 ). The most intense red regions are related to N–H∙∙∙Cl and N–H∙∙∙Br in (1) and (2), respectively, with an internuclear distance between 2.35 and 2.58 Å, and O–H∙∙∙O in (3) and (4) with an internuclear distance between 2.00 and 2.43 Å. Non-classical interactions are verified in the HS of the four compounds, such as C–H∙∙∙O interactions ( Man et al, 2023 ; Yilmaz et al, 2024 ). The shape index map allows a clearer observation of the π⋅⋅⋅π interactions, which show a pattern of red and blue triangles.…”

“…The 2D-fingerprint plots (FP) associated with the Hirshfeld surface of the Cu(II) complexes ( Supplementary Figures S22–S25 ) were obtained to verify the contribution of each contact and to help better comprehend the interactions occurring within the crystal ( Man et al, 2023 ; Yilmaz et al, 2024 ). The H∙∙∙H contact contributes most to the molecular surface of the complexes with values 32.3% – 38%.…”

“…The Hirshfeld surface (HS) allowed the evaluation of the electronic density distributions at the crystal structures to predict 4) with an internuclear distance between 2.00 and 2.43 Å. Non-classical interactions are verified in the HS of the four compounds, such as C-H•••O interactions (Man et al, 2023;Yilmaz et al, 2024). The shape index map allows a clearer observation of the π•••π interactions, which show a pattern of red and blue triangles.…”

Computational modelling of graphene/aluminum nitride (GP/AlN) hybrid materials for the detection of 2,4 dichlorophenoxyacetic acid (DCP) pollutant

“…NBO analysis is among the quantum chemical techniques for examining chemical bonds, and the degree of charge transfer between Lewis-type donor orbitals and non-Lewis acceptor orbitals in molecular systems. 56 A large value of E 2 reflects a stronger inclination from an electron donor to an electron receptor, as a result, a greater degree of conjugation of the entire system. 57 They also show a significant connection between the donor orbitals ( i ) and the receptor orbitals ( j ).…”